Participant Support for the Eighth Triennial Conference on Foundations of Molecular Modeling and Simulation (FOMMS 2022)

该补助金将使26名研究生，10名博士后和7名来自代表性不足的群体的全体演讲者能够参加将于2022年7月17日至21日在威斯康星州德拉万举行的第8届三年一度的分子建模与模拟基础会议（FOMMS 2022）。分子水平的建模和模拟是推进科学和工程应用的普遍工具，从新材料的设计到了解药物分子如何与体内蛋白质受体相互作用。FOMMS会议系列于2000年启动，旨在促进学术界、国家实验室和工业分子研究人员之间的互动，开发和应用基于分子的计算方法。FOMMS 2022将有18位全体演讲者，一位主题演讲者，一场FOMMS金属讲座，以教育为重点的研讨会和两次海报会议。由于没有平行会议，会议结构旨在鼓励已建立的研究人员和早期职业研究人员之间的互动，并促进对后者的指导。FOMMS 2022的主题是“分子建模和数据革命”，充分认识到数据科学在分子建模和模拟领域日益重要的作用。人工智能、机器学习、聚类分析和先进的可视化技术现在在分子响应其环境和分子邻居的动态行为的计算高效分析中占据突出地位。分子水平的建模是一个越来越强大的工具，用于预测材料和分子系统的性能，并获得洞察他们的结构/性能关系。这些方法在从聚合物到催化剂到药物的范围内找到应用。分子建模的描述包括量子化学化学，分子动力学和蒙特卡罗模拟，介观尺度建模，包括场论和基于粒子的粗粒度模拟，桥接从头算MD和混合QM/MM方法的多尺度模拟方法，以及这些方法在使用AI增强的这些方法发现分子中的应用。这些主题将由26名研究生，10名博士后和7名全体演讲者探索，并由该资助参加FOMMS 2022。来自美国的各种演讲者，欧洲和亚洲被选中来应对分子水平模拟目前存在的挑战和机遇，其中，获得这笔资金支持的研究人员将在本次会议的成功中发挥关键作用。化学、生物工程、环境和运输系统部以及材料研究部为该奖项提供了资金。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This grant will make it possible for 26 graduate students, 10 postdocs, and 7 plenary speakers from underrepresented groups to attend the 8th triennial conference on the Foundations of Molecular Modeling and Simulation (FOMMS 2022) to be held in Delavan, WI on July 17-21, 2022. Molecular-level modeling and simulation are ubiquitous tools for advancing science and engineering in applications ranging from the design of new materials to understanding how drug molecules interact with protein receptors in the body. The FOMMS conference series was initiated in 2000 to foster interaction among academic, national laboratory, and industrial molecular researchers developing and applying molecular-based computational methods. FOMMS 2022 will feature 18 plenary speakers, one keynote speaker, a FOMMS Metal Lecture, workshops with an educational focus, and two poster sessions. With no parallel sessions, the meeting structure is designed to encourage interaction between established and early career researchers and promote mentoring of the latter. The diverse and international selection of invited speakers strikes a balance between industrial and academic researchers.The theme of FOMMS 2022 is “Molecular Modeling and the Data Revolution,” recognizing the increasingly important role of data science within the molecular modeling and simulation community. Artificial intelligence, machine learning, cluster analysis, and advanced visualization techniques now figure prominently in the computationally efficient analysis of the dynamic behavior of molecules in response to their environment and molecular neighbors. Molecular-level modeling is an increasingly powerful tool for predicting the properties of materials and molecular systems and for obtaining insights into their structure/property relationships. These methods find applications in areas ranging from polymers to catalysts to pharmaceuticals. The description of molecular modeling encompasses quantum chemical chemistry, molecular dynamics and Monte Carlo simulations, meso-scale modeling including field theoretic and particle-based coarse-grained simulations, multiscale simulation methods that bridge ab-initio MD and hybrid QM/MM methods, and the application of these methods for the discovery of molecules using these approaches augmented by AI. These topics will be explored by the 26 graduate students, 10 postdocs, and 7 plenary speakers supported by this grant to attend FOMMS 2022. A diverse slate of speakers from the U.S., Europe, and Asia have been selected to address the challenges and opportunities that currently exist in molecular-level simulations and among them, those researchers supported with this funding will play a crucial role in the success of this meeting. The Division of Chemical, Bioengineering, Environmental, and Transport Systems, and the Division of Materials Research contributed funds to this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.